3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene

C10H8F3NO2S2 — CID 68982369

IUPAC3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene
SMILESO=S(O)NCc1csc2cccc(C(F)(F)F)c12
InChIInChI=1S/C10H8F3NO2S2/c11-10(12,13)7-2-1-3-8-9(7)6(5-17-8)4-14-18(15)16/h1-3,5,14H,4H2,(H,15,16)
InChIKeyYLKRLWZWNYTCFH-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.15
Rot. Bonds3

About 3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene

3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene (PubChem CID 68982369) has the molecular formula C10H8F3NO2S2 and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene
PubChem CID68982369
Molecular FormulaC10H8F3NO2S2
Molecular Weight295.31 g/mol
Exact Mass294.99
IUPAC Name3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene
SMILESO=S(O)NCc1csc2cccc(C(F)(F)F)c12
InChIInChI=1S/C10H8F3NO2S2/c11-10(12,13)7-2-1-3-8-9(7)6(5-17-8)4-14-18(15)16/h1-3,5,14H,4H2,(H,15,16)
InChIKeyYLKRLWZWNYTCFH-UHFFFAOYSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene
CID 68984698
1-[4-(trifluoromethyl)-1-benzothiophen-3-yl]ethanol
CID 117119220
[2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid
CID 89243193
(4-fluoro-1-benzothiophen-3-yl)methanol
CID 117119260
[3-(methylaminomethyl)-1-benzothiophen-4-yl]methanamine
CID 117170768
N-[(4-methyl-1-benzothiophen-3-yl)methyl]propan-2-amine
CID 117184526
2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
CID 106383418
1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
ethyl 2-(4-fluoro-1-benzothiophen-3-yl)acetate
CID 86137864
N-[(4-fluoro-1-benzothiophen-3-yl)methyl]cyclobutanamine
CID 117170813
1-acetamido-5-[(sulfinoamino)methyl]naphthalene
CID 123248487
2-(hydrazinecarbonyl)-3-(trifluoromethyl)benzamide
CID 70608847

Frequently Asked Questions

What is the IUPAC name of 3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene (CID 68982369) is 3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene is O=S(O)NCc1csc2cccc(C(F)(F)F)c12.
What is the InChIKey of 3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene?
The InChIKey is YLKRLWZWNYTCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2S2/c11-10(12,13)7-2-1-3-8-9(7)6(5-17-8)4-14-18(15)16/h1-3,5,14H,4H2,(H,15,16).
What are the key properties of 3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene?
3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene has a molecular weight of 295.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 68982369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).